GENERAL INFO

Title: /50 50_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475031
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H17B2N4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -659.402991513 Eh

Spin

S^2

S**2 before annihilation = 0.7727

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.8550 -1.5350 1.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0384 -89.8538 -102.1943 0.0001 -0.0010 -1.5458

JOB |

Energies

Energy Value Units
SCF Done: -659.402991513 Eh
Zero-point correction 0.273139 Eh
Thermal correction to Energy 0.288929 Eh
Thermal correction to Enthalpy 0.289873 Eh
Thermal correction to Gibbs Free Energy 0.230515 Eh
Sum of electronic and zero-point Energies -659.129853 Eh
Sum of electronic and thermal Energies -659.114063 Eh
Sum of electronic and thermal Enthalpies -659.113119 Eh
Sum of electronic and thermal Free Energies -659.172477 Eh

Spin

S^2

S**2 before annihilation = 0.7727

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.8550 -1.5350 1.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0384 -89.8538 -102.1943 0.0001 -0.0011 -1.5458

JOB |

Energies

Energy Value Units
SCF Done: -660.104092009 Eh

Energy Value Units
HF -660.104092 Eh

Spin

S^2

S**2 before annihilation = 0.7729

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.7487 -1.5495 1.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2590 -90.7519 -102.6449 0.0001 -0.0010 -1.4542

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